PRD_900112

3alpha-alpha-mannobiose

Created:	2020-05-08
Last modified:	2020-07-29

PRD_900112 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3A0E.

Find Related PDB Entries
26 entries where PRD_900112 is present

Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	10
Bond Count	46
Aromatic Bond Count	0

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	3alpha-alpha-mannobiose
Systematic Name (OpenEye OEToolkits)	(2~{S},3~{S},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxida nyl)oxan-2-yl]oxy-oxane-2,3,5-triol
Formula	C₁₂ H₂₂ O₁₁
Molecular Weight	342.296
Type	SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)O[CH](CO)[CH]2O)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	2.0.7	C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O
Canonical SMILES	CACTVS	3.385	OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
InChI	InChI	1.06	InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m1/s1
InChIKey	InChI	1.06	QIGJYVCQYDKYDW-LBGGPIGOSA-N

Related Resource References

Resource Name	Reference
PubChem	5288768
ChEMBL	CHEMBL1234169
ChEBI	CHEBI:61663

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.